Changeset 81ffd8 for src/Tesselation

Timestamp:

Oct 19, 2014, 5:13:11 PM (10 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

2ef2cc

Parents:

d289c6

git-author:

Frederik Heber <heber@…> (10/08/14 13:08:11)

git-committer:

Frederik Heber <heber@…> (10/19/14 17:13:11)

Message:

FIX: GainMap is used to store the concavity angle, we flip now always most concave.

• this overrules prior flipping those that gives greatest gain in volume.

File:

• src/Tesselation/boundary.cpp (modified) (3 diffs)

src/Tesselation/boundary.cpp

@@ -575 +575 @@
     LineRunner = TesselStruct->LinesOnBoundary.begin();
     LineAdvance = LineRunner;  // we need an advanced line, as the LineRunner might get removed
-    std::map<double, BoundaryLineSet *> GainMap;
+    std::map<double, std::pair<BoundaryLineSet *, double> > GainMap;
     while (LineRunner != TesselStruct->LinesOnBoundary.end()) {
       LineAdvance++;
@@ -681 +681 @@
           if (no_line_intersects) {
             // calculate the volume
-            const double tmp =
-                CalculateVolumeofGeneralTetraeder(
-                    BPS[0]->node->getPosition(),
-                    BPS[1]->node->getPosition(),
-                    BPS[2]->node->getPosition(),
-                    BPS[3]->node->getPosition());
-            GainMap.insert(std::make_pair(tmp, line));
+            const double tmp = line->CalculateConvexity();
+            const double gain =
+              CalculateVolumeofGeneralTetraeder(
+                  BPS[0]->node->getPosition(),
+                  BPS[1]->node->getPosition(),
+                  BPS[2]->node->getPosition(),
+                  BPS[3]->node->getPosition());
+
+            GainMap.insert(std::make_pair(tmp, std::make_pair(line,gain) ));
             LOG(2, "DEBUG: Adding concave line " << *line << " with gain of "
-                << tmp << ".");
+                << gain << ".");
           } else {
             // if 2 or 3 don't
@@ -701 +703 @@
     // flip line with most gain
     if (!GainMap.empty()) {
-      line = GainMap.rbegin()->second;
-      const double tmp = GainMap.rbegin()->first;
+      line = GainMap.begin()->second.first;
+      const double tmp = GainMap.begin()->second.second;
       volume += tmp;
+
 //      GainMap.clear();
 
       // and flip the line
-      LOG(1, "INFO: Flipping concave line " << *line << " with gain of "
+      LOG(1, "INFO: Flipping current most concave line " << *line << " with gain of "
           << tmp << ".");
       TesselStruct->FlipBaseline(line);